1-[3-(1H-pyrazol-4-yl)benzoyl]-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 649902
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H19N3O2S/c24-19(18-7-3-9-26-18)16-6-2-8-23(13-16)20(25)15-5-1-4-14(10-15)17-11-21-22-12-17/h1,3-5,7,9-12,16H,2,6,8,13H2,(H,21,22)
• InChIKey: QMQGWLWWPNTTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-4-yl)benzoyl]-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[3-(1H-pyrazol-4-yl)benzoyl]-3-(thiophene-2-carbonyl)piperidine
• Synonyms: {1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1187031
• LogD (pH = 7.4): 3.1187851
• Log P: 3.118786
• Molar Refractivity: 102.6883 cm^3
• Polarizability: 39.54758 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.58
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4